ChemSpider 2D Image | paraminabeolide C | C30H42O6

paraminabeolide C

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID26399399
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(22S,23R,25R)-22-Hydroxy-3,26-dioxo-23,26-epoxyergosta-1,4-dien-18-yl acetate [ACD/IUPAC Name]
(22S,23R,25R)-22-Hydroxy-3,26-dioxo-23,26-epoxyergosta-1,4-dien-18-yl-acetat [German] [ACD/IUPAC Name]
1289420-24-1 [RN]
Acétate de (22S,23R,25R)-22-hydroxy-3,26-dioxo-23,26-époxyergosta-1,4-dién-18-yle [French] [ACD/IUPAC Name]
Ergosta-1,4-dien-26-oic acid, 18-(acetyloxy)-22,23-dihydroxy-3-oxo-, γ-lactone, (22S,23R,25R)-
Ergosta-1,4-diene-3,26-dione, 18-(acetyloxy)-23,26-epoxy-22-hydroxy-, (22S,23R,25R)- [ACD/Index Name]
paraminabeolide C
  • Miscellaneous
    • Chemical Class:

      A withanolide that is 23,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18, a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral <ital>Paraminabea acronocephala</ital>, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. ChEBI CHEBI:67562
      A withanolide that is 23,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18, a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67562

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 643.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 206.0±16.7 °C
Index of Refraction: 1.562
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 406.89
ACD/KOC (pH 5.5): 2567.25
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 406.89
ACD/KOC (pH 7.4): 2567.24
Polar Surface Area: 90 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 417.9±5.0 cm3

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